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CHEMDIV-ZINC06804115

 MMsINC code: MMs01031297
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S(=O)(=O)(NC1CCCCC1Nc1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2O3S/c1-15-11-13-16(14-12-15)26(23,24)22-18-8-4-3-7-17(18)21-19-9-5-6-10-20(19)25-2/h5-6,9-14,17-18,21-22H,3-4,7-8H2,1-2H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.29388  SlogP: 3.70522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132811  Sterimol/B1: 3.30793  Sterimol/B2: 4.39764  Sterimol/B3: 5.81977
  Sterimol/B4: 6.11638  Sterimol/L: 17.5265 
 
 Surface and Volume Properties
  Accessible surface: 631.553  Positive charged surface: 403.156  Negative charged surface: 228.397  Volume: 360.25
  Hydrophobic surface: 551.3  Hydrophilic surface: 80.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.